5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

C21H34O2 — CID 123352694

IUPAC5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESCC(C=CC1CC2(CO2)CC(C)(C)O1)=CCC1CCC(C)CC1
InChIInChI=1S/C21H34O2/c1-16-5-9-18(10-6-16)11-7-17(2)8-12-19-13-21(15-22-21)14-20(3,4)23-19/h7-8,12,16,18-19H,5-6,9-11,13-15H2,1-4H3
InChIKeyWDWGMZSEXMGMPW-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.43
Rot. Bonds4

About 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (PubChem CID 123352694) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
PubChem CID123352694
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESCC(C=CC1CC2(CO2)CC(C)(C)O1)=CCC1CCC(C)CC1
InChIInChI=1S/C21H34O2/c1-16-5-9-18(10-6-16)11-7-17(2)8-12-19-13-21(15-22-21)14-20(3,4)23-19/h7-8,12,16,18-19H,5-6,9-11,13-15H2,1-4H3
InChIKeyWDWGMZSEXMGMPW-UHFFFAOYSA-N
XLogP5.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6,7-Epoxy-1-(1-ethylphenoxy)-3,7-dimethyl-octane
CID 21487590
2-cyclohexyl-3-[2-[(E)-3-cyclohexylprop-2-enoxy]ethyl]oxirane
CID 22768279
2-Cyclohexyl-3-[2-(3-cyclohexylprop-2-enoxy)ethyl]oxirane
CID 73997446
3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane
CID 88827532
5-[4-(oxiran-2-yl)cyclohexyl]-2-[(E)-2-(4-propylcyclohexyl)ethenyl]oxane
CID 89125613
(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
CID 90136807
(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane
CID 90215616
7,7-Dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane
CID 123518992
5,5-Dimethyl-7-(3-methylpenta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane
CID 123616399
5,5-Dimethyl-7-(3-methylbuta-1,3-dienyl)-1,6-dioxaspiro[2.5]octane
CID 123797283
2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
CID 130424762
(6Z)-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-(3-methylbut-2-enylidene)-1-oxaspiro[2.5]octane
CID 134270920

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The IUPAC name of 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (CID 123352694) is 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is CC(C=CC1CC2(CO2)CC(C)(C)O1)=CCC1CCC(C)CC1.
What is the InChIKey of 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The InChIKey is WDWGMZSEXMGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-16-5-9-18(10-6-16)11-7-17(2)8-12-19-13-21(15-22-21)14-20(3,4)23-19/h7-8,12,16,18-19H,5-6,9-11,13-15H2,1-4H3.
What are the key properties of 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane has a molecular weight of 318.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-[3-methyl-5-(4-methylcyclohexyl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 123352694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).